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Receptor
PDB id Resolution Class Description Source Keywords
4LXH 2.02 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF THE S105A MUTANT OF A CARBON-CARBON BON HYDROLASE, DXNB2 FROM SPHINGOMONAS WITTICHII RW1, IN COMPLEC L HOPDA SPHINGOMONAS WITTICHII RW1 CARBON-CARBON BOND HYDROLASE ROSSMANN FOLD ALPHA/BETA HYDRFOLD CYTOSOLIC HYDROLASE
Ref.: THE LID DOMAIN OF THE MCP HYDROLASE DXNB2 CONTRIBUT REACTIVITY TOWARD RECALCITRANT PCB METABOLITES. BIOCHEMISTRY V. 52 5685 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C1E A:301;
Valid;
none;
submit data
252.65 C12 H9 Cl O4 c1ccc...
NA A:302;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LXH 2.02 Å EC: 3.7.1.8 CRYSTAL STRUCTURE OF THE S105A MUTANT OF A CARBON-CARBON BON HYDROLASE, DXNB2 FROM SPHINGOMONAS WITTICHII RW1, IN COMPLEC L HOPDA SPHINGOMONAS WITTICHII RW1 CARBON-CARBON BOND HYDROLASE ROSSMANN FOLD ALPHA/BETA HYDRFOLD CYTOSOLIC HYDROLASE
Ref.: THE LID DOMAIN OF THE MCP HYDROLASE DXNB2 CONTRIBUT REACTIVITY TOWARD RECALCITRANT PCB METABOLITES. BIOCHEMISTRY V. 52 5685 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4LXI - 22J C12 H8 F2 O4 c1ccc(c(c1....
2 4LYE - HPK C12 H9 O4 c1ccc(cc1)....
3 4LXH - C1E C12 H9 Cl O4 c1ccc(cc1)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4LXI - 22J C12 H8 F2 O4 c1ccc(c(c1....
2 4LYE - HPK C12 H9 O4 c1ccc(cc1)....
3 4LXH - C1E C12 H9 Cl O4 c1ccc(cc1)....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LXI - 22J C12 H8 F2 O4 c1ccc(c(c1....
2 4LYE - HPK C12 H9 O4 c1ccc(cc1)....
3 4LXH - C1E C12 H9 Cl O4 c1ccc(cc1)....
4 2WUE - KEK C15 H14 Cl O4 C[C@H](C=C....
5 5JZS Kd = 0.54 mM FGZ C7 H4 Cl2 O3 c1c(cc(c(c....
6 2WUF Kd = 51 uM KEM C19 H25 O6 C[C@H](C=C....
7 2WUG - HPK C12 H9 O4 c1ccc(cc1)....
8 5JZB ic50 = 0.41 mM 6OT C6 H5 Cl2 N O2 S c1c(cc(cc1....
9 3V1M - HPK C12 H9 O4 c1ccc(cc1)....
10 3V1K - MLA C3 H4 O4 C(C(=O)O)C....
11 2PUH - HPK C12 H9 O4 c1ccc(cc1)....
12 2PUJ - HPZ C12 H10 O4 c1ccc(cc1)....
13 2RHW - C0E C12 H8 F2 O4 c1cc(ccc1C....
14 2RHT - C1E C12 H9 Cl O4 c1ccc(cc1)....
15 3V1N - HPK C12 H9 O4 c1ccc(cc1)....
16 1UK8 - LEA C5 H10 O2 CCCCC(=O)O
17 1UK6 - PPI C3 H6 O2 CCC(=O)O
18 1UKA - SMB C5 H10 O2 CC[C@H](C)....
19 1UK9 - IVA C5 H10 O2 CC(C)CC(=O....
20 1IUP Ki = 2.9 mM ALQ C4 H8 O2 CC(C)C(=O)....
21 1UK7 - BUA C4 H8 O2 CCCC(=O)O
22 1UKB Ki = 0.65 mM BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C1E; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 C1E 1 1
2 HPZ 0.469388 0.863636
3 HPX 0.469388 0.863636
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LXH; Ligand: C1E; Similar sites found with APoc: 80
This union binding pocket(no: 1) in the query (biounit: 4lxh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2JDR L20 1.80505
2 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 1.80505
3 5JIB OIA 2.16606
4 3T5M AMP 2.16606
5 4KCT PYR 2.16606
6 5FJN BE2 2.16606
7 5FJN FAD 2.16606
8 2YKX AKG 2.16606
9 2WKW W22 2.52708
10 4RPM HXC 2.52708
11 2H7C COA 2.52708
12 4BTV RB3 2.52708
13 4CIB 7UZ 2.88809
14 3IAE D7K 2.88809
15 5L7V GNL 2.88809
16 3G6M CFF 3.2491
17 3IVM ZPR 3.2491
18 4TX6 38B 3.61011
19 1WHT BZS 3.92157
20 2VPY PCI 3.97112
21 4C3Y ANB 3.97112
22 1OFZ FUC 3.97112
23 2OAT PFM 3.97112
24 5AOA PPI 4.33213
25 5VLQ ANP 4.33213
26 1LLO NAA NAA AMI 4.3956
27 2WQ4 SFU 4.48718
28 1GT6 OLA 4.83271
29 4QXB OGA 5.05415
30 6IKG MET ALA ALA 5.41516
31 2ZXI FAD 5.41516
32 6B3V ANP 5.41516
33 6B3V 7DQ 5.41516
34 5A1S FLC 5.77617
35 5CXX FER 5.81818
36 3WQV GCS GCS GCS GCS GCS 6.13718
37 3ZGJ RMN 6.4982
38 2ZL4 ALA ALA ALA ALA 7.14286
39 6APF CIT 7.22022
40 2NV2 GLN 7.35294
41 5WS9 ATP 7.58123
42 5WS9 OXL 7.58123
43 1GXS DKA 7.59494
44 1GXS BEZ 7.59494
45 5DK4 5BX 8.30325
46 3G5S FAD 8.30325
47 5XH2 NPO 8.39695
48 2HU5 GLY PHE 8.66426
49 1EB9 HBA 8.77863
50 5YAS FAC 8.94942
51 4JUI EGR 9.02527
52 2C31 TZD 9.74729
53 2C31 ADP 9.74729
54 2G2Y MLI 10.8303
55 1WB4 SXX 11.1913
56 1JT2 FER 11.5672
57 2ZJF BSU 12.6354
58 4OB6 S2T 12.9964
59 2V2V V12 13.6531
60 4MYD 164 14.2857
61 2QF7 AGS 14.8014
62 3QM1 ZYC 15.0943
63 1A8S PPI 16.8498
64 1Y7I SAL 18.2836
65 1WM1 PTB 20.5776
66 5ZRR 9J3 20.7547
67 2CJP VPR 21.2996
68 2WTN FER 24.3028
69 1LBT T80 24.5487
70 4FBL SPD 26.3538
71 5ZUN 9JX 33.213
72 1A8U BEZ 37.9061
73 3BF8 MLA 39.2157
74 4UHF BUA 40.0722
75 4G9E C4L 40.1434
76 3HSS MLA 40.7942
77 1XRO LEU 41.1552
78 4X6X S74 43.6823
79 5AM1 I5T 43.6823
80 2OCI TYC 44.4882
Pocket No.: 2; Query (leader) PDB : 4LXH; Ligand: C1E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4lxh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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